#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001536
loop_
_publ_author_name
'Prescimone, Alessandro'
'Milios, Constantinos J.'
'Sanchez-Benitez, Javier'
'Kamenev, Konstantin V.'
'Loose, Claudia'
'Kortus, Jens'
'Moggach, Stephen'
'Murrie, Mark'
'Warren, John E.'
'Lennie, Alistair R.'
'Parsons, Simon'
'Brechin, Euan K.'
_publ_section_title
;
 High pressure induced spin changes and magneto-structural correlations
 in hexametallic SMMs
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4858
_journal_page_last               4867
_journal_paper_doi               10.1039/b902485a
_journal_year                    2009
_chemical_compound_source        'Synthesis by C. Milios'
_chemical_formula_moiety         '[Mn6 (EthSal)6 (EtOH)6 (Me2COOPhen)2 O2]'
_chemical_formula_sum            'C84 H108 Mn6 N6 O24'
_chemical_formula_weight         1915.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'from ambient pressure structure'
_audit_creation_date             09-02-02
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                90
_cell_angle_beta                 108.097(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5241(8)
_cell_length_b                   22.836(3)
_cell_length_c                   14.6696(10)
_cell_measurement_reflns_used    3009
_cell_measurement_temperature    300
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_volume                     3988.0(6)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_pressure         1000000
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 0.490
_diffrn_measured_fraction_theta_max 0.415
_diffrn_measurement_device       'Bruker SMART APEX-II on Station 9.8, SRS'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.48650
_diffrn_reflns_av_R_equivalents  0.182
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33078
_diffrn_reflns_theta_full        14.201
_diffrn_reflns_theta_max         18.934
_diffrn_reflns_theta_min         1.282
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_recrystallization_method
;
Slow evaporation of an ethanol solution
;
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9971
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         3956
_refine_ls_number_restraints     892
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.014220
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method=
SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6)
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1057
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.1057
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                1826
_reflns_number_total             4125
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            b902485a.txt
_cod_data_source_block           mn6sa2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3987.9(7)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7001536
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mn1 Mn 0.01842(6) -0.00160(13) 0.11380(7) 0.0475 1.0000 Uani . . . . . . .
Mn2 Mn 0.13105(6) 0.11844(10) 0.05807(6) 0.0470 1.0000 Uani . . . . . . .
Mn3 Mn -0.07548(6) 0.12797(10) 0.14467(6) 0.0475 1.0000 Uani . . . . . . .
O123 O 0.0269(3) 0.0802(5) 0.1097(3) 0.0470 1.0000 Uani . U . . . . .
O1 O 0.2172(4) 0.0596(3) 0.3312(2) 0.0699 1.0000 Uani D U . . . . .
O2 O 0.1436(3) -0.0210(3) 0.2439(2) 0.0585 1.0000 Uani D U . . . . .
C1 C 0.2024(5) 0.0044(2) 0.3207(2) 0.0537 1.0000 Uani D U . . . . .
C2 C 0.2535(3) -0.0333(2) 0.4062(2) 0.0489 1.0000 Uani D U . . . . .
C3 C 0.2219(4) -0.0923(3) 0.4055(2) 0.0476 1.0000 Uani D U . . . . .
C4 C 0.2681(3) -0.1269(3) 0.4874(2) 0.0513 1.0000 Uani D U . . . . .
C5 C 0.3468(4) -0.1031(3) 0.5657(2) 0.0552 1.0000 Uani D U . . . . .
C6 C 0.3832(4) -0.0463(3) 0.5663(2) 0.0608 1.0000 Uani D U . . . . .
C7 C 0.3368(4) -0.0106(3) 0.4857(3) 0.0541 1.0000 Uani D U . . . . .
C8 C 0.2315(4) -0.1887(4) 0.4888(3) 0.0581 1.0000 Uani D U . . . . .
C9 C 0.4742(5) -0.0232(4) 0.6499(3) 0.0852 1.0000 Uani D U . . . . .
O12 O 0.2394(2) 0.1503(3) 0.0107(2) 0.0363 1.0000 Uani D U . . . . .
C12 C 0.3482(2) 0.1337(2) 0.0497(4) 0.0306 1.0000 Uani D U . . . . .
C22 C 0.4299(3) 0.1773(3) 0.0667(3) 0.0342 1.0000 Uani D U . . . . .
C32 C 0.5410(3) 0.1645(3) 0.1039(4) 0.0388 1.0000 Uani D U . . . . .
C42 C 0.5739(2) 0.1073(4) 0.1254(4) 0.0423 1.0000 Uani D U . . . . .
C52 C 0.4958(3) 0.0642(3) 0.1084(4) 0.0387 1.0000 Uani D U . . . . .
C62 C 0.3799(2) 0.0765(2) 0.0707(4) 0.0309 1.0000 Uani D U . . . . .
C72 C 0.3005(3) 0.0273(2) 0.0584(3) 0.0353 1.0000 Uani D U . . . . .
C82 C 0.3373(3) -0.0340(3) 0.0558(3) 0.0452 1.0000 Uani D U . . . . .
C92 C 0.3579(5) -0.0648(4) 0.1523(5) 0.0679 1.0000 Uani D U . . . . .
N92 N 0.1965(3) 0.0393(2) 0.0521(3) 0.0395 1.0000 Uani D U . . . . .
O92 O 0.1224(2) -0.0087(3) 0.0371(2) 0.0424 1.0000 Uani D U . . . . .
O13 O -0.1808(3) 0.1744(4) 0.1744(3) 0.0632 1.0000 Uani D U . . . . .
C13 C -0.1555(4) 0.2251(3) 0.2237(4) 0.0504 1.0000 Uani D U . . . . .
C23 C -0.2181(4) 0.2399(4) 0.2824(4) 0.0583 1.0000 Uani D U . . . . .
C33 C -0.1973(4) 0.2902(4) 0.3360(4) 0.0683 1.0000 Uani D U . . . . .
C43 C -0.1139(5) 0.3271(4) 0.3298(4) 0.0842 1.0000 Uani D U . . . . .
C53 C -0.0549(5) 0.3147(4) 0.2686(4) 0.0704 1.0000 Uani D U . . . . .
C63 C -0.0726(3) 0.2629(3) 0.2150(3) 0.0454 1.0000 Uani D U . . . . .
C73 C -0.0073(4) 0.2538(3) 0.1489(4) 0.0491 1.0000 Uani D U . . . . .
C83 C 0.0500(4) 0.3034(4) 0.1173(5) 0.0742 1.0000 Uani D U . . . . .
C93 C -0.0304(8) 0.3518(5) 0.0709(6) 0.1095 1.0000 Uani D U . . . . .
N93 N 0.0047(3) 0.2007(3) 0.1227(3) 0.0488 1.0000 Uani D U . . . . .
O93 O 0.0636(3) 0.1941(3) 0.0566(3) 0.0542 1.0000 Uani D U . . . . .
O11 O -0.0177(3) -0.0817(3) 0.1004(3) 0.0496 1.0000 Uani D U . . . . .
C11 C -0.0311(4) -0.1122(3) 0.1761(3) 0.0463 1.0000 Uani D U . . . . .
C21 C -0.0006(5) -0.1705(3) 0.1841(3) 0.0538 1.0000 Uani D U . . . . .
C31 C -0.0102(5) -0.2046(3) 0.2592(4) 0.0576 1.0000 Uani D U . . . . .
C41 C -0.0492(5) -0.1799(4) 0.3273(3) 0.0579 1.0000 Uani D U . . . . .
C51 C -0.0874(5) -0.1238(4) 0.3167(3) 0.0559 1.0000 Uani D U . . . . .
C61 C -0.0823(4) -0.0888(3) 0.2386(3) 0.0454 1.0000 Uani D U . . . . .
C71 C -0.1302(4) -0.0301(3) 0.2300(3) 0.0526 1.0000 Uani D U . . . . .
C81 C -0.2167(5) -0.0146(4) 0.2750(5) 0.0746 1.0000 Uani D U . . . . .
C910 C -0.3072(8) -0.0607(7) 0.2579(9) 0.074(3) 0.5000 Uiso D U . . 4 . .
C911 C -0.3265(14) -0.008(3) 0.1967(12) 0.241(15) 0.5000 Uiso D . . . 3 . .
N91 N -0.0995(3) 0.0075(3) 0.1767(3) 0.0517 1.0000 Uani D U . . . . .
O91 O -0.1558(3) 0.0614(3) 0.1623(3) 0.0509 1.0000 Uani D U . . . . .
O15 O 0.2438(3) 0.1289(4) 0.2037(3) 0.0447 1.0000 Uani D U . . . . .
C15 C 0.2940(5) 0.1800(4) 0.2535(5) 0.0807 1.0000 Uani D U . . . . .
C25 C 0.4053(6) 0.1674(6) 0.3198(5) 0.1207 1.0000 Uani D U . . . . .
O124 O -0.1661(3) 0.1393(4) -0.0178(3) 0.0625 1.0000 Uani D U . . . . .
C120 C -0.2032(5) 0.1924(5) -0.0675(5) 0.0676 1.0000 Uani D U . . . . .
C121 C -0.2991(5) 0.2173(5) -0.0419(5) 0.0834 1.0000 Uani D U . . . . .
O14 O 0.0360(3) 0.1273(4) 0.3006(3) 0.0501 1.0000 Uani D U . . . . .
C14 C 0.0126(10) 0.1371(6) 0.3878(7) 0.084(2) 0.6000 Uiso D U . . 1 . .
C24 C -0.0238(9) 0.0830(9) 0.4231(7) 0.088(2) 0.6000 Uiso D U . . 1 . .
C140 C 0.0409(14) 0.1626(10) 0.3801(11) 0.093(4) 0.4000 Uiso D U . . 2 . .
C240 C 0.1327(13) 0.1447(18) 0.4640(8) 0.091(4) 0.4000 Uiso D U . . 2 . .
H14 H 0.0939 0.1058 0.3104 0.0792 1.0000 Uiso . . . . . . .
H15 H 0.2349 0.1061 0.2461 0.0653 1.0000 Uiso . . . . . . .
H124 H -0.1173 0.1242 -0.0398 0.0945 1.0000 Uiso . . . . . . .
H31 H 0.1694 -0.1085 0.3503 0.0551 1.0000 Uiso . . . . . . .
H51 H 0.3768 -0.1268 0.6214 0.0641 1.0000 Uiso . . . . . . .
H71 H 0.3613 0.0285 0.4855 0.0673 1.0000 Uiso . . . . . . .
H81 H 0.2704 -0.2058 0.5489 0.0655 1.0000 Uiso . . . . . . .
H82 H 0.1529 -0.1897 0.4795 0.0655 1.0000 Uiso . . . . . . .
H83 H 0.2475 -0.2098 0.4389 0.0655 1.0000 Uiso . . . . . . .
H91 H 0.4895 0.0160 0.6385 0.0991 1.0000 Uiso . . . . . . .
H92 H 0.4515 -0.0259 0.7058 0.0991 1.0000 Uiso . . . . . . .
H93 H 0.5405 -0.0464 0.6591 0.0991 1.0000 Uiso . . . . . . .
H141 H 0.0727 0.1545 0.4319 0.1021 0.6000 Uiso . . . . 1 . .
H142 H -0.0518 0.1647 0.3720 0.1021 0.6000 Uiso . . . . 1 . .
H143 H 0.0544 0.1996 0.3718 0.1098 0.4000 Uiso . . . . 2 . .
H144 H -0.0279 0.1559 0.3958 0.1098 0.4000 Uiso . . . . 2 . .
H151 H 0.2473 0.1951 0.2878 0.0981 1.0000 Uiso . . . . . . .
H152 H 0.3010 0.2084 0.2079 0.0981 1.0000 Uiso . . . . . . .
H1201 H -0.1424 0.2199 -0.0497 0.0807 1.0000 Uiso . . . . . . .
H1202 H -0.2248 0.1856 -0.1338 0.0807 1.0000 Uiso . . . . . . .
H211 H 0.0279 -0.1872 0.1368 0.0679 1.0000 Uiso . . . . . . .
H221 H 0.4072 0.2166 0.0513 0.0438 1.0000 Uiso . . . . . . .
H231 H -0.2762 0.2138 0.2866 0.0718 1.0000 Uiso . . . . . . .
H241 H -0.0402 0.0921 0.4808 0.1073 0.6000 Uiso . . . . 1 . .
H242 H 0.0383 0.0568 0.4375 0.1073 0.6000 Uiso . . . . 1 . .
H243 H -0.0862 0.0671 0.3776 0.1073 0.6000 Uiso . . . . 1 . .
H251 H 0.4367 0.2022 0.3521 0.1223 1.0000 Uiso . . . . . . .
H252 H 0.3981 0.1391 0.3652 0.1223 1.0000 Uiso . . . . . . .
H253 H 0.4517 0.1523 0.2853 0.1223 1.0000 Uiso . . . . . . .
H311 H 0.0107 -0.2450 0.2638 0.0733 1.0000 Uiso . . . . . . .
H321 H 0.5959 0.1947 0.1156 0.0470 1.0000 Uiso . . . . . . .
H331 H -0.2419 0.2996 0.3760 0.0858 1.0000 Uiso . . . . . . .
H411 H -0.0503 -0.2021 0.3818 0.0697 1.0000 Uiso . . . . . . .
H421 H 0.6511 0.0979 0.1516 0.0501 1.0000 Uiso . . . . . . .
H431 H -0.0965 0.3607 0.3689 0.1084 1.0000 Uiso . . . . . . .
H511 H -0.1179 -0.1080 0.3628 0.0704 1.0000 Uiso . . . . . . .
H521 H 0.5192 0.0249 0.1225 0.0490 1.0000 Uiso . . . . . . .
H531 H 0.0001 0.3413 0.2623 0.0901 1.0000 Uiso . . . . . . .
H811 H -0.1809 -0.0114 0.3431 0.0980 0.5000 Uiso . . . . 4 . .
H812 H -0.2486 0.0217 0.2509 0.0980 0.6000 Uiso . . . . 4 . .
H813 H -0.2160 -0.0428 0.3238 0.0980 0.5000 Uiso . . . . 3 . .
H814 H -0.2012 0.0230 0.3041 0.0980 0.5000 Uiso . . . . 3 . .
H821 H 0.4045 -0.0342 0.0393 0.0502 1.0000 Uiso . . . . . . .
H822 H 0.2802 -0.0546 0.0086 0.0502 1.0000 Uiso . . . . . . .
H831 H 0.1052 0.3190 0.1714 0.0983 1.0000 Uiso . . . . . . .
H832 H 0.0840 0.2895 0.0722 0.0983 1.0000 Uiso . . . . . . .
H911 H -0.3612 -0.0486 0.2880 0.0939 0.5000 Uiso . . . . 4 . .
H912 H -0.2762 -0.0969 0.2826 0.0939 0.5000 Uiso . . . . 4 . .
H913 H -0.3439 -0.0637 0.1905 0.0939 0.6000 Uiso . . . . 4 . .
H914 H -0.3851 -0.0052 0.2253 0.2945 0.5000 Uiso . . . . 3 . .
H915 H -0.3414 -0.0528 0.1703 0.2945 0.5000 Uiso . . . . 3 . .
H916 H -0.3266 0.0129 0.1507 0.2945 0.5000 Uiso . . . . 3 . .
H921 H 0.3813 -0.1040 0.1477 0.0722 1.0000 Uiso . . . . . . .
H922 H 0.4150 -0.0447 0.2003 0.0722 1.0000 Uiso . . . . . . .
H923 H 0.2907 -0.0651 0.1695 0.0722 1.0000 Uiso . . . . . . .
H931 H 0.0087 0.3825 0.0519 0.1489 1.0000 Uiso . . . . . . .
H932 H -0.0657 0.3665 0.1153 0.1489 1.0000 Uiso . . . . . . .
H933 H -0.0869 0.3369 0.0160 0.1489 1.0000 Uiso . . . . . . .
H1211 H -0.3216 0.2529 -0.0750 0.1062 1.0000 Uiso . . . . . . .
H1212 H -0.2771 0.2245 0.0257 0.1062 1.0000 Uiso . . . . . . .
H1213 H -0.3594 0.1902 -0.0584 0.1062 1.0000 Uiso . . . . . . .
H2401 H 0.1332 0.1612 0.5196 0.1076 0.4000 Uiso . . . . 2 . .
H2402 H 0.2010 0.1424 0.4522 0.1076 0.4000 Uiso . . . . 2 . .
H2403 H 0.1187 0.0987 0.4762 0.1076 0.4000 Uiso . . . . 2 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0010 0.0010 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0020 0.0010 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0040 0.0030 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.2280 0.3590 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O92 2_555 Mn1 . Mn2 . 86.43(16) yes
O92 2_555 Mn1 . Mn3 . 81.08(17) yes
Mn2 . Mn1 . Mn3 . 58.80(6) yes
O92 2_555 Mn1 . O123 . 84.5(2) yes
Mn2 . Mn1 . O123 . 29.61(10) yes
Mn3 . Mn1 . O123 . 29.28(11) yes
O92 2_555 Mn1 . O2 . 173.4(3) yes
Mn2 . Mn1 . O2 . 98.26(16) yes
Mn3 . Mn1 . O2 . 105.26(18) yes
O123 . Mn1 . O2 . 101.8(2) yes
O92 2_555 Mn1 . O92 . 84.65(12) yes
Mn2 . Mn1 . O92 . 61.2(2) yes
Mn3 . Mn1 . O92 . 118.8(2) yes
O123 . Mn1 . O92 . 90.5(2) yes
O2 . Mn1 . O92 . 93.56(14) yes
O92 2_555 Mn1 . O11 . 85.1(2) yes
Mn2 . Mn1 . O11 . 152.87(12) yes
Mn3 . Mn1 . O11 . 144.15(11) yes
O123 . Mn1 . O11 . 168.90(19) yes
O2 . Mn1 . O11 . 88.7(2) yes
O92 2_555 Mn1 . N91 . 88.79(16) yes
Mn2 . Mn1 . N91 . 117.8(2) yes
Mn3 . Mn1 . N91 . 59.2(2) yes
O123 . Mn1 . N91 . 88.2(2) yes
O2 . Mn1 . N91 . 93.03(17) yes
O92 . Mn1 . O11 . 92.3(2) yes
O92 . Mn1 . N91 . 173.41(18) yes
O11 . Mn1 . N91 . 87.8(2) yes
O11 2_555 Mn2 . Mn1 . 77.61(15) yes
O11 2_555 Mn2 . Mn3 . 95.57(8) yes
Mn1 . Mn2 . Mn3 . 60.09(6) yes
O11 2_555 Mn2 . O123 . 87.36(19) yes
Mn1 . Mn2 . O123 . 29.0(3) yes
Mn3 . Mn2 . O123 . 31.2(3) yes
O11 2_555 Mn2 . O12 . 93.12(15) yes
Mn1 . Mn2 . O12 . 146.90(19) yes
Mn3 . Mn2 . O12 . 153.0(2) yes
O123 . Mn2 . O12 . 175.4(3) yes
O11 2_555 Mn2 . N92 . 77.0(2) yes
Mn1 . Mn2 . N92 . 58.14(13) yes
Mn3 . Mn2 . N92 . 117.95(15) yes
O123 . Mn2 . N92 . 86.8(3) yes
O12 . Mn2 . N92 . 88.90(19) yes
O11 2_555 Mn2 . O93 . 100.0(2) yes
Mn1 . Mn2 . O93 . 121.99(12) yes
Mn3 . Mn2 . O93 . 62.60(12) yes
O123 . Mn2 . O93 . 93.6(3) yes
O12 . Mn2 . O93 . 90.7(2) yes
O11 2_555 Mn2 . O15 . 166.2(3) yes
Mn1 . Mn2 . O15 . 92.6(2) yes
Mn3 . Mn2 . O15 . 87.76(9) yes
O123 . Mn2 . O15 . 88.62(19) yes
O12 . Mn2 . O15 . 89.87(15) yes
N92 . Mn2 . O93 . 176.90(18) yes
N92 . Mn2 . O15 . 89.6(3) yes
O93 . Mn2 . O15 . 93.5(3) yes
Mn2 . Mn3 . Mn1 . 61.11(5) yes
Mn2 . Mn3 . O123 . 31.9(3) yes
Mn1 . Mn3 . O123 . 29.3(3) yes
Mn2 . Mn3 . O13 . 148.3(2) yes
Mn1 . Mn3 . O13 . 150.1(2) yes
O123 . Mn3 . O13 . 177.6(2) yes
Mn2 . Mn3 . N93 . 59.52(15) yes
Mn1 . Mn3 . N93 . 120.33(14) yes
O123 . Mn3 . N93 . 91.1(3) yes
O13 . Mn3 . N93 . 89.6(3) yes
Mn2 . Mn3 . O91 . 121.85(19) yes
Mn1 . Mn3 . O91 . 61.26(18) yes
O123 . Mn3 . O91 . 90.5(4) yes
O13 . Mn3 . O91 . 88.8(2) yes
N93 . Mn3 . O91 . 177.7(2) yes
Mn2 . Mn3 . O124 . 78.38(9) yes
Mn1 . Mn3 . O124 . 92.4(2) yes
O123 . Mn3 . O124 . 86.6(2) yes
O13 . Mn3 . O124 . 91.2(2) yes
N93 . Mn3 . O124 . 81.5(3) yes
Mn2 . Mn3 . O14 . 94.52(9) yes
Mn1 . Mn3 . O14 . 89.9(2) yes
O123 . Mn3 . O14 . 90.7(2) yes
O13 . Mn3 . O14 . 91.5(2) yes
N93 . Mn3 . O14 . 89.2(2) yes
O91 . Mn3 . O124 . 96.9(2) yes
O91 . Mn3 . O14 . 92.5(2) yes
O124 . Mn3 . O14 . 170.3(2) yes
Mn2 . O123 . Mn1 . 121.4(4) yes
Mn2 . O123 . Mn3 . 116.9(6) yes
Mn1 . O123 . Mn3 . 121.4(3) yes
Mn1 . O2 . C1 . 140.0(3) yes
O2 . C1 . O1 . 125.27(6) yes
O2 . C1 . C2 . 117.34(6) yes
O1 . C1 . C2 . 117.33(6) yes
C1 . C2 . C3 . 120.07(5) yes
C1 . C2 . C7 . 120.06(5) yes
C3 . C2 . C7 . 119.81(5) yes
C2 . C3 . C4 . 119.54(6) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 119.51(5) yes
C3 . C4 . C8 . 119.97(5) yes
C5 . C4 . C8 . 120.52(5) yes
C4 . C5 . C6 . 121.95(6) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 119.2 no
C5 . C6 . C7 . 119.49(5) yes
C5 . C6 . C9 . 120.51(5) yes
C7 . C6 . C9 . 119.96(5) yes
C6 . C7 . C2 . 119.53(6) yes
C6 . C7 . H71 . 120.1 no
C2 . C7 . H71 . 120.4 no
C4 . C8 . H81 . 109.5 no
C4 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 109.5 no
C4 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 109.7 no
H82 . C8 . H83 . 109.5 no
C6 . C9 . H91 . 109.7 no
C6 . C9 . H92 . 109.3 no
H91 . C9 . H92 . 110.3 no
C6 . C9 . H93 . 109.2 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 108.7 no
Mn2 . O12 . C12 . 119.2(2) yes
O12 . C12 . C22 . 117.45(7) yes
O12 . C12 . C62 . 122.90(7) yes
C22 . C12 . C62 . 119.64(7) yes
C12 . C22 . C32 . 121.43(8) yes
C12 . C22 . H221 . 119.0 no
C32 . C22 . H221 . 119.6 no
C22 . C32 . C42 . 119.47(8) yes
C22 . C32 . H321 . 120.6 no
C42 . C32 . H321 . 119.9 no
C32 . C42 . C52 . 120.00(8) yes
C32 . C42 . H421 . 120.2 no
C52 . C42 . H421 . 119.8 no
C42 . C52 . C62 . 121.55(8) yes
C42 . C52 . H521 . 119.4 no
C62 . C52 . H521 . 119.0 no
C52 . C62 . C12 . 117.89(7) yes
C52 . C62 . C72 . 117.98(7) yes
C12 . C62 . C72 . 124.12(7) yes
C62 . C72 . C82 . 121.44(7) yes
C62 . C72 . N92 . 117.98(7) yes
C82 . C72 . N92 . 120.56(7) yes
C72 . C82 . C92 . 112.17(9) yes
C72 . C82 . H821 . 108.8 no
C92 . C82 . H821 . 109.0 no
C72 . C82 . H822 . 108.6 no
C92 . C82 . H822 . 108.5 no
H821 . C82 . H822 . 109.8 no
C82 . C92 . H921 . 109.6 no
C82 . C92 . H922 . 109.5 no
H921 . C92 . H922 . 109.3 no
C82 . C92 . H923 . 109.8 no
H921 . C92 . H923 . 109.3 no
H922 . C92 . H923 . 109.2 no
Mn2 . N92 . C72 . 126.91(19) yes
Mn2 . N92 . O92 . 116.8(2) yes
C72 . N92 . O92 . 116.28(9) yes
N92 . O92 . Mn1 2_555 109.4(3) yes
N92 . O92 . Mn1 . 111.5(3) yes
Mn1 2_555 O92 . Mn1 . 95.35(12) yes
Mn3 . O13 . C13 . 123.5(3) yes
O13 . C13 . C23 . 117.45(7) yes
O13 . C13 . C63 . 122.92(7) yes
C23 . C13 . C63 . 119.60(7) yes
C13 . C23 . C33 . 121.40(8) yes
C13 . C23 . H231 . 118.7 no
C33 . C23 . H231 . 119.9 no
C23 . C33 . C43 . 119.45(8) yes
C23 . C33 . H331 . 119.9 no
C43 . C33 . H331 . 120.6 no
C33 . C43 . C53 . 120.00(8) yes
C33 . C43 . H431 . 119.9 no
C53 . C43 . H431 . 120.1 no
C43 . C53 . C63 . 121.56(8) yes
C43 . C53 . H531 . 119.6 no
C63 . C53 . H531 . 118.9 no
C53 . C63 . C13 . 117.85(7) yes
C53 . C63 . C73 . 117.90(7) yes
C13 . C63 . C73 . 124.14(7) yes
C63 . C73 . C83 . 121.38(8) yes
C63 . C73 . N93 . 117.98(8) yes
C83 . C73 . N93 . 120.52(8) yes
C73 . C83 . C93 . 112.24(9) yes
C73 . C83 . H831 . 108.9 no
C93 . C83 . H831 . 108.2 no
C73 . C83 . H832 . 109.1 no
C93 . C83 . H832 . 108.2 no
H831 . C83 . H832 . 110.1 no
C83 . C93 . H931 . 110.0 no
C83 . C93 . H932 . 109.7 no
H931 . C93 . H932 . 109.4 no
C83 . C93 . H933 . 109.7 no
H931 . C93 . H933 . 109.3 no
H932 . C93 . H933 . 108.7 no
Mn3 . N93 . C73 . 127.9(2) yes
Mn3 . N93 . O93 . 114.7(2) yes
C73 . N93 . O93 . 116.23(9) yes
N93 . O93 . Mn2 . 114.5(2) yes
Mn2 2_555 O11 . Mn1 . 118.6(2) yes
Mn2 2_555 O11 . C11 . 114.4(3) yes
Mn1 . O11 . C11 . 119.9(2) yes
O11 . C11 . C21 . 117.43(8) yes
O11 . C11 . C61 . 122.90(8) yes
C21 . C11 . C61 . 119.41(8) yes
C11 . C21 . C31 . 121.32(8) yes
C11 . C21 . H211 . 118.8 no
C31 . C21 . H211 . 119.9 no
C21 . C31 . C41 . 119.37(8) yes
C21 . C31 . H311 . 120.6 no
C41 . C31 . H311 . 120.0 no
C31 . C41 . C51 . 119.93(8) yes
C31 . C41 . H411 . 119.8 no
C51 . C41 . H411 . 120.2 no
C41 . C51 . C61 . 121.52(8) yes
C41 . C51 . H511 . 118.9 no
C61 . C51 . H511 . 119.5 no
C51 . C61 . C11 . 117.81(7) yes
C51 . C61 . C71 . 117.94(7) yes
C11 . C61 . C71 . 124.25(7) yes
C61 . C71 . C81 . 121.33(8) yes
C61 . C71 . N91 . 118.02(7) yes
C81 . C71 . N91 . 120.53(8) yes
C71 . C81 . C911 . 107.9(8) yes
C71 . C81 . H813 . 109.7 no
C911 . C81 . H813 . 115.6 no
C71 . C81 . H814 . 109.9 no
C911 . C81 . H814 . 105.1 no
H813 . C81 . H814 . 108.5 no
C81 . C910 . H911 . 109.0 no
C81 . C910 . H912 . 110.5 no
H911 . C910 . H912 . 110.2 no
C81 . C910 . H913 . 108.5 no
H911 . C910 . H913 . 108.5 no
H912 . C910 . H913 . 110.2 no
C81 . C911 . H914 . 108.4 no
C81 . C911 . H915 . 100.9 no
H914 . C911 . H915 . 98.4 no
C81 . C911 . H916 . 116.9 no
H914 . C911 . H916 . 121.1 no
H915 . C911 . H916 . 107.3 no
Mn1 . N91 . C71 . 127.9(3) yes
Mn1 . N91 . O91 . 115.8(3) yes
C71 . N91 . O91 . 116.28(9) yes
N91 . O91 . Mn3 . 117.6(2) yes
Mn2 . O15 . C15 . 130.2(5) yes
Mn2 . O15 . H15 . 117.4 no
C15 . O15 . H15 . 105.6 no
O15 . C15 . C25 . 111.09(9) yes
O15 . C15 . H151 . 109.0 no
C25 . C15 . H151 . 109.7 no
O15 . C15 . H152 . 108.7 no
C25 . C15 . H152 . 109.0 no
H151 . C15 . H152 . 109.3 no
C15 . C25 . H251 . 109.3 no
C15 . C25 . H252 . 108.8 no
H251 . C25 . H252 . 109.6 no
C15 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 110.1 no
H252 . C25 . H253 . 109.6 no
Mn3 . O124 . C120 . 127.1(6) yes
Mn3 . O124 . H124 . 99.5 no
C120 . O124 . H124 . 108.2 no
O124 . C120 . C121 . 111.11(9) yes
O124 . C120 . H1201 . 108.3 no
C121 . C120 . H1201 . 108.5 no
O124 . C120 . H1202 . 109.6 no
C121 . C120 . H1202 . 109.4 no
H1201 . C120 . H1202 . 109.8 no
C120 . C121 . H1211 . 109.7 no
C120 . C121 . H1212 . 109.5 no
H1211 . C121 . H1212 . 109.3 no
C120 . C121 . H1213 . 109.3 no
H1211 . C121 . H1213 . 110.0 no
H1212 . C121 . H1213 . 109.0 no
Mn3 . O14 . C14 . 132.1(5) yes
Mn3 . O14 . H14 . 113.4 no
C14 . O14 . H14 . 110.2 no
O14 . C14 . C24 . 111.11(9) yes
O14 . C14 . H141 . 110.6 no
C24 . C14 . H141 . 113.1 no
O14 . C14 . H142 . 105.8 no
C24 . C14 . H142 . 107.4 no
H141 . C14 . H142 . 108.5 no
C14 . C24 . H241 . 107.9 no
C14 . C24 . H242 . 106.6 no
H241 . C24 . H242 . 109.0 no
C14 . C24 . H243 . 111.1 no
H241 . C24 . H243 . 110.9 no
H242 . C24 . H243 . 111.1 no
O14 . C140 . C240 . 111.08(9) yes
O14 . C140 . H143 . 113.5 no
C240 . C140 . H143 . 104.6 no
O14 . C140 . H144 . 107.1 no
C240 . C140 . H144 . 106.3 no
H143 . C140 . H144 . 114.1 no
C140 . C240 . H2401 . 115.5 no
C140 . C240 . H2402 . 112.9 no
H2401 . C240 . H2402 . 116.6 no
C140 . C240 . H2403 . 106.5 no
H2401 . C240 . H2403 . 102.4 no
H2402 . C240 . H2403 . 100.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 . O92 2_555 2.375(4) yes
Mn1 . Mn2 . 3.300(3) yes
Mn1 . Mn3 . 3.267(4) yes
Mn1 . O123 . 1.873(11) yes
Mn1 . O2 . 2.107(4) yes
Mn1 . O92 . 1.974(3) yes
Mn1 . O11 . 1.879(8) yes
Mn1 . N91 . 1.981(3) yes
Mn2 . O11 2_555 2.465(5) yes
Mn2 . Mn3 . 3.2238(10) yes
Mn2 . O123 . 1.910(6) yes
Mn2 . O12 . 1.854(3) yes
Mn2 . N92 . 1.997(5) yes
Mn2 . O93 . 1.921(7) yes
Mn2 . O15 . 2.178(4) yes
Mn3 . O123 . 1.872(7) yes
Mn3 . O13 . 1.847(6) yes
Mn3 . N93 . 2.018(6) yes
Mn3 . O91 . 1.885(6) yes
Mn3 . O124 . 2.314(5) yes
Mn3 . O14 . 2.280(4) yes
O1 . C1 . 1.276(6) yes
O2 . C1 . 1.277(4) yes
C1 . C2 . 1.492(4) yes
C2 . C3 . 1.404(5) yes
C2 . C7 . 1.400(4) yes
C3 . C4 . 1.403(4) yes
C3 . H31 . 0.946 no
C4 . C5 . 1.372(4) yes
C4 . C8 . 1.487(6) yes
C5 . C6 . 1.375(5) yes
C5 . H51 . 0.953 no
C6 . C7 . 1.405(4) yes
C6 . C9 . 1.487(5) yes
C7 . H71 . 0.945 no
C8 . H81 . 0.949 no
C8 . H82 . 0.951 no
C8 . H83 . 0.949 no
C9 . H91 . 0.940 no
C9 . H92 . 0.950 no
C9 . H93 . 0.959 no
O12 . C12 . 1.358(4) yes
C12 . C22 . 1.394(5) yes
C12 . C62 . 1.373(5) yes
C22 . C32 . 1.359(4) yes
C22 . H221 . 0.948 no
C32 . C42 . 1.377(6) yes
C32 . H321 . 0.951 no
C42 . C52 . 1.354(5) yes
C42 . H421 . 0.947 no
C52 . C62 . 1.412(4) yes
C52 . H521 . 0.947 no
C62 . C72 . 1.472(5) yes
C72 . C82 . 1.477(7) yes
C72 . N92 . 1.306(4) yes
C82 . C92 . 1.530(7) yes
C82 . H821 . 0.945 no
C82 . H822 . 0.952 no
C92 . H921 . 0.950 no
C92 . H922 . 0.952 no
C92 . H923 . 0.951 no
N92 . O92 . 1.409(5) yes
O13 . C13 . 1.350(7) yes
C13 . C23 . 1.376(4) yes
C13 . C63 . 1.385(5) yes
C23 . C33 . 1.370(6) yes
C23 . H231 . 0.957 no
C33 . C43 . 1.366(5) yes
C33 . H331 . 0.952 no
C43 . C53 . 1.358(5) yes
C43 . H431 . 0.942 no
C53 . C63 . 1.400(6) yes
C53 . H531 . 0.945 no
C63 . C73 . 1.465(4) yes
C73 . C83 . 1.489(6) yes
C73 . N93 . 1.294(6) yes
C83 . C93 . 1.507(8) yes
C83 . H831 . 0.946 no
C83 . H832 . 0.946 no
C93 . H931 . 0.947 no
C93 . H932 . 0.954 no
C93 . H933 . 0.955 no
N93 . O93 . 1.397(4) yes
O11 . C11 . 1.364(5) yes
C11 . C21 . 1.379(7) yes
C11 . C61 . 1.379(4) yes
C21 . C31 . 1.385(5) yes
C21 . H211 . 0.953 no
C31 . C41 . 1.363(5) yes
C31 . H311 . 0.956 no
C41 . C51 . 1.359(7) yes
C41 . H411 . 0.951 no
C51 . C61 . 1.415(5) yes
C51 . H511 . 0.946 no
C61 . C71 . 1.459(7) yes
C71 . C81 . 1.475(5) yes
C71 . N91 . 1.297(6) yes
C81 . C911 . 1.502(9) yes
C81 . H813 . 0.959 no
C81 . H814 . 0.953 no
C910 . H911 . 0.956 no
C910 . H912 . 0.936 no
C910 . H913 . 0.955 no
C911 . H914 . 0.955 no
C911 . H915 . 1.092 no
C911 . H916 . 0.825 no
N91 . O91 . 1.401(7) yes
O15 . C15 . 1.415(7) yes
O15 . H15 . 0.845 no
C15 . C25 . 1.459(6) yes
C15 . H151 . 0.947 no
C15 . H152 . 0.955 no
C25 . H251 . 0.946 no
C25 . H252 . 0.952 no
C25 . H253 . 0.947 no
O124 . C120 . 1.416(8) yes
O124 . H124 . 0.849 no
C120 . C121 . 1.479(7) yes
C120 . H1201 . 0.958 no
C120 . H1202 . 0.938 no
C121 . H1211 . 0.945 no
C121 . H1212 . 0.957 no
C121 . H1213 . 0.948 no
O14 . C14 . 1.415(7) yes
O14 . H14 . 0.850 no
C14 . C24 . 1.465(9) yes
C14 . H141 . 0.917 no
C14 . H142 . 0.993 no
C24 . H241 . 0.954 no
C24 . H242 . 0.951 no
C24 . H243 . 0.930 no
C140 . C240 . 1.458(9) yes
C140 . H143 . 0.877 no
C140 . H144 . 0.971 no
C240 . H2401 . 0.897 no
C240 . H2402 . 0.926 no
C240 . H2403 . 1.088 no
